Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
Repository Index
47,133 repositories indexed
1–7 of 7 · Most stars
GraphDTA: Predicting drug-target binding affinity with graph neural networks
Wrapper for RDKit's RunReactants to improve stereochemistry handling
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
- quantum-mechanics
- materials-informatics
- data-science
- machine-learning
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
- benchmark
- bioinformatics
- cheminformatics
- computational-chemistry
Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).
- deep-reinforcement-learning
- generative-model
- vae
- molecule-generation